scholarly journals Synthesis and detailed characterization of a newly synthesized chalcone, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one

2021 ◽  
Vol 12 (1) ◽  
pp. 69-76
Author(s):  
Madhu Kumar Dogganal Jayappa ◽  
Prabhuswamy Akhileshwari ◽  
Mandayam Anandalwar Sridhar ◽  
Lohith Tumakuru Nagarajappa ◽  
Shivegowda Nagaraju ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Energy Gap ◽  
Energy Levels ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Reduced Density Gradient ◽  
The Individual ◽  
Main Component ◽  
Reduced Density

Chalcones are the main component of some natural compounds. The title compound, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one, was synthesized and characterized. The compound (C21H18O3) crystallizes in the triclinic system with the space group of P-1 (no. 2), a = 7.7705(4) Å, b = 10.2634(6) Å, c = 11.2487(6) Å, α = 79.655(5)°, β = 81.500(5)°, γ = 68.039(5)°, V = 815.28(9) Å3, Z = 2, T = 293(2) K, μ(MoKα) = 0.086 mm-1, Dcalc = 1.297 g/cm3, 9126 reflections measured (4.318° ≤ 2Θ ≤ 52.728°), 3302 unique (Rint = 0.0466, Rsigma = 0.0528) which were used in all calculations. The final R1 was 0.0568 (I > 2σ(I)) and wR2 was 0.1667 (all data). The crystal structure is stabilized by both short C-H···O inter- and intra-molecular interactions. In addition, the crystal structure is reinforced by π-π interactions. Hirshfeld surface analysis confirmed the presence of C-H···O intermolecular interactions. The two-dimensional fingerprint plots are used to visualize the individual interactions present in the molecule. DFT calculations were performed to know the energy levels of the frontier molecular orbitals (HOMO-LUMO). The energy gap between the frontier molecular orbitals shows the kinetic stability of the molecule. The chemical reactive sites are observed by generating MEP surface. Non-covalent interactions (NCIs) are analyzed using reduced density gradient (RDG) analysis.

Detailed finer features in spectra of interfacial waves for characterization of a bubble-laden drop

2017 ◽  
Vol 831 ◽  
pp. 698-718 ◽  
Author(s):  
Udugama R. Sumanasekara ◽  
Sukalyan Bhattacharya
Keyword(s):  
Small Deviation ◽  
Energy Levels ◽  
Bond Number ◽  
Small Deviations ◽  
Quantum Numbers ◽  
Novel Approach ◽  
Arbitrary Location ◽  
The Individual ◽  
Concentric Geometry

This article describes unexplored details of the intriguing spectral manifestation of the small-amplitude waves at the surfaces of a bubble-laden drop. Its natural frequencies of interfacial pulsation reveal a non-trivial variation with the position of the cavity inside the liquid. This configurational dependence of spectra is calculated for arbitrary location of the void by using a novel approach under low capillary number and low Bond number limits. The analysis is based on expansion in two sets of basis functions where their mutual transformations are utilized to enforce interfacial boundary conditions. The obtained results quantify a few important features which have both scientific and technological significance. For a concentric geometry, the inherent azimuthal degeneracy makes the frequencies for a number of vibrational modes exactly the same. For an eccentric position of the bubble, however, this degeneracy disappears, creating small deviations in the spectral values corresponding to different azimuthal modes. Such behaviour is akin to fine-structure split in an atomic system, where different quantum numbers ensure small deviation in energy levels of the states. The formulated mathematical procedure can determine the individual frequency values for the interfacial oscillation even if these are grouped closely together in bands. The paper shows how the number of fine structures inside a band and their specific values can be exploited to predict the size and position of the cavity in an opaque drop without any direct visualization of its interior.

scholarly journals Preparation and Characterization of Chitosan/Agar Blended Films: Part 1. Chemical Structure and Morphology

2012 ◽  
Vol 9 (3) ◽  
pp. 1431-1439 ◽  
Author(s):  
Esam A. El-hefian ◽  
Mohamed Mahmoud Nasef ◽  
Abdul Hamid Yahaya
Keyword(s):  
Fourier Transform ◽  
Electron Microscope ◽  
Scanning Electron Microscope ◽  
Smooth Surface ◽  
Chemical Structure ◽  
Structure And Morphology ◽  
The Individual ◽  
Main Component ◽  
Scanning Electron

Chitosan/agar (CS/AG) films were prepared by blending different proportions of chitosan and agar (considering chitosan as the main component) in solution forms. The chemical structure and the morphology of the obtained blended films were investigated using Fourier transform infrared (FTIR) and field emission scanning electron microscope (FESEM). It was revealed that chitosan and agar form a highly compatible blend and their films displayed homogenous and smooth surface properties compared to the individual pure components.

scholarly journals Computational Study of Structural, Molecular Orbitals, Optical and Thermodynamic Parameters of Thiophene Sulfonamide Derivatives

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 211
Author(s):  
Adeel Mubarik ◽  
Nasir Rasool ◽  
Muhammad Ali Hashmi ◽  
Asim Mansha ◽  
Muhammad Zubair ◽  
...  
Keyword(s):  
Energy Gap ◽  
Computational Study ◽  
Molecular Orbitals ◽  
Biologically Active ◽  
Chemical Hardness ◽  
Geometrical Parameters ◽  
Frontier Molecular Orbitals ◽  
Lumo Energy ◽  
Stable Compound ◽  
Homo Lumo

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers of new drugs. In this study, 11 selected derivatives of thiophene sulfonamide were computed for their geometric parameters, such as hyperpolarizability, chemical hardness (ƞ), electronic chemical potential (μ), electrophilicity index (ω), ionization potential (I), and electron affinity (A). In addition, FT-IR and UV-Vis spectra were also simulated through theoretical calculations. The geometrical parameters and vibrational frequencies with assignments of the vibrational spectra strongly resemble the experimentally calculated values. Besides, the frontier molecular orbitals were also determined for various intramolecular interactions that are responsible for the stability of the compounds. The isodensity surfaces of the frontier molecular orbitals (FMOs) are the same pattern in most of the compounds, but in some compounds are disturbed due to the presence of highly electronegative hetero-atoms. In this series of compounds, 3 shows the highest HOMO–LUMO energy gap and lowest hyperpolarizability, which leads to the most stable compound and less response to nonlinear optical (NLO), while 7 shows the lowest HOMO–LUMO energy gap and highest hyperpolarizability, which leads to a less stable compound and a high NLO response. All compounds have their extended three-dimensional p-electronic delocalization which plays an important role in studying NLO responses.

scholarly journals Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C6H8Cl2N2)2[Cd3Cl10]·6H2O

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 553
Author(s):  
Sabrine Hermi ◽  
Mohammed G. Althobaiti ◽  
Abdullah A. Alotaibi ◽  
Abdulhadi H. Almarri ◽  
Wataru Fujita ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Energy Gap ◽  
Crystal Packing ◽  
Chemical Characterization ◽  
Spectroscopic Characterization ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dta Analysis

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.

Functionalized thienoacridines: synthesis, optoelectronic, and structural properties

2014 ◽  
Vol 92 (11) ◽  
pp. 1106-1110 ◽  
Author(s):  
Sean F. Robertson ◽  
Alicea A. Leitch ◽  
Ilia Korobkov ◽  
Dmitriy V. Soldatov ◽  
Jaclyn L. Brusso
Keyword(s):  
Aromatic Ring ◽  
Energy Gap ◽  
Energy Levels ◽  
Dipole Interaction ◽  
X Ray Diffraction ◽  
Fundamental Study ◽  
Sublimation Temperature ◽  
Nitrogen Substitution ◽  
Homo Lumo

The preparation and characterization of hexylated, brominated, and 5-hexyl-2-thienyl-substituted tetrathienoacridine (TTAc) is described. Comparative electrochemical, optical, computational, and solid-state studies with their thienoanthracene (TTAn) analogs demonstrate that replacement of CH with nitrogen leads to an overall lowering of the frontier molecular energy levels and decrease in the HOMO–LUMO energy gap. While the brominated TTAc and TTAn derivatives are isostructural, as indicated by X-ray diffraction studies, the lower sublimation temperature and thermochromic behaviour exhibited by bromo-TTAc is attributed to an additional dipole−dipole interaction resulting from the dipole moment afforded by carbon/nitrogen substitution in the core aromatic ring. This work represents a fundamental study of heteroatom substitution in 2-D conjugated small molecules and investigates how inclusion of an electron deficient aromatic ring into the molecular framework (i.e., acridine versus anthracene) can influence the physical properties.

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Separation and Characterization of Standard Propoxyphene Diastereomers and Their Determination in Pharmaceutical and Illicit Preparations

1981 ◽  
Vol 64 (4) ◽  
pp. 875-883
Author(s):  
Shiv K Soni ◽  
Daniel Van Gelder
Keyword(s):  
High Pressure ◽  
Optical Isomers ◽  
Gold Chloride ◽  
Melting Points ◽  
Eutectic Melting ◽  
Racemic Mixtures ◽  
The Individual ◽  
Isomeric Mixtures ◽  
Asymmetric Carbon

Abstract Due to the existence of 2 asymmetric carbon atoms in: the propoxyphene molecule, there are 4 diastereomers: alpha dextro, alpha levo, beta dextro, and beta levo. Only α-d-propoxyphene is included under the federal Controlled Substances Act. Baseline separations of propoxyphene from various incipients (aspirin, caffeine, phenacetin, and acetaminophen) present in pharmaceutical and illicit preparations, and between the alpha and beta diastereomers, were achieved by high pressure liquid chromatography. The column eluant was collected and propoxyphene was extracted. The optical isomers were differentiated and characterized by melting points and by chemical microcrystalline tests. Using hot stage thermomicroscopy, the eutectic melting points of binary isomeric mixtures of propoxyphene bases and salts were found to be depressed about 10° and 15-30°C, respectively, below the individual isomer melting points. The characteristic microcrystals formed with the alpha racemic mixtures by using a glycerin-aqueous gold chloride reagent were not produced by the beta racemic mixtures.

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